General Information of the Compound
| Compound ID |
CP0399165
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C144H218N40O47S
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| Molecular Weight |
3293.628
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C144H218N40O47S/c1-18-68(10)112(140(228)166-83(37-39-101(146)189)125(213)183-115(73(15)187)117(150)205)180-135(223)88(46-67(8)9)168-129(217)91(49-77-58-155-81-35-28-27-34-79(77)81)171-131(219)93(52-103(148)191)178-141(229)113(69(11)19-2)181-136(224)90(48-76-32-25-22-26-33-76)169-133(221)97(56-110(201)202)174-122(210)82(36-29-42-154-144(151)152)163-119(207)72(14)159-118(206)71(13)160-126(214)86(44-65(4)5)167-130(218)92(51-102(147)190)173-134(222)98(57-111(203)204)175-127(215)87(45-66(6)7)177-142(230)114(70(12)20-3)182-143(231)116(74(16)188)184-137(225)94(53-104(149)192)172-124(212)85(41-43-232-17)165-123(211)84(38-40-107(195)196)164-132(220)96(55-109(199)200)176-139(227)100(63-186)179-128(216)89(47-75-30-23-21-24-31-75)170-138(226)99(62-185)162-106(194)61-157-121(209)95(54-108(197)198)161-105(193)60-156-120(208)80(145)50-78-59-153-64-158-78/h21-28,30-35,58-59,64-74,80,82-100,112-116,155,185-188H,18-20,29,36-57,60-63,145H2,1-17H3,(H2,146,189)(H2,147,190)(H2,148,191)(H2,149,192)(H2,150,205)(H,153,158)(H,156,208)(H,157,209)(H,159,206)(H,160,214)(H,161,193)(H,162,194)(H,163,207)(H,164,220)(H,165,211)(H,166,228)(H,167,218)(H,168,217)(H,169,221)(H,170,226)(H,171,219)(H,172,212)(H,173,222)(H,174,210)(H,175,215)(H,176,227)(H,177,230)(H,178,229)(H,179,216)(H,180,223)(H,181,224)(H,182,231)(H,183,213)(H,184,225)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,151,152,154)/t68-,69-,70-,71-,72-,73+,74+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
UMIUIIJLRRPWIL-NASZSLLSSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor